ID: ALA2431653

Max Phase: Preclinical

Molecular Formula: C24H28N4O3

Molecular Weight: 420.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCCC2)ccn1

Standard InChI:  InChI=1S/C24H28N4O3/c1-31-22-14-18(11-12-25-22)27-24(30)21(28-23(29)16-7-3-2-4-8-16)13-17-15-26-20-10-6-5-9-19(17)20/h5-6,9-12,14-16,21,26H,2-4,7-8,13H2,1H3,(H,28,29)(H,25,27,30)/t21-/m0/s1

Standard InChI Key:  KIOBXAPOKNHAAC-NRFANRHFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 420.51

Molecular Weight (Monoisotopic): 420.2161

AlogP: 3.82

#Rotatable Bonds: 7

Polar Surface Area: 96.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.20

CX Basic pKa: 3.52

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.05

References

1. Choi JY, Calvet CM, Gunatilleke SS, Ruiz C, Cameron MD, McKerrow JH, Podust LM, Roush WR..  (2013)  Rational development of 4-aminopyridyl-based inhibitors targeting Trypanosoma cruzi CYP51 as anti-chagas agents.,  56  (19): [PMID:24079662] [10.1021/jm401067s]

Source

Source(1):

• Scientific Literature